REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 5lpr_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXIEYSIN NXXXASLcSV GFSATKGFVT AGHcGXXTVN DATA SEQUENCE TARXXXXXXX XXXXXIGGAV VGTFAARXVF XXXXPGNDRA WVSLTSAQTL DATA SEQUENCE LPRVASFVTV RGSTEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYAXE GAVRGLTQGN XXXXXAcRGD SGGSWITSAX XXGQAQGVAS DATA SEQUENCE GGGNNcASQR SSLFERLQPI SQYGLSLVTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.496 175.510 -0.023 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 15 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 16 I N 2.277 122.834 120.570 -0.023 0.000 2.301 16 I HA 0.387 4.558 4.170 0.001 0.000 0.292 16 I C -0.003 176.082 176.117 -0.054 0.000 1.046 16 I CA -0.507 60.763 61.300 -0.049 0.000 1.282 16 I CB 0.366 38.365 38.000 -0.002 0.000 1.409 16 I HN 0.153 nan 8.210 nan 0.000 0.484 17 V N 4.925 124.794 119.914 -0.073 0.000 2.735 17 V HA 0.586 4.706 4.120 0.001 0.000 0.310 17 V C 0.748 176.788 176.094 -0.090 0.000 1.061 17 V CA -0.898 61.383 62.300 -0.033 0.000 0.913 17 V CB 2.121 33.972 31.823 0.048 0.000 1.005 17 V HN 0.881 nan 8.190 nan 0.000 0.428 18 G N 1.935 110.686 108.800 -0.082 0.000 2.414 18 G HA2 0.499 4.459 3.960 0.001 0.000 0.236 18 G HA3 0.499 4.459 3.960 0.001 0.000 0.236 18 G C 0.456 175.273 174.900 -0.138 0.000 1.293 18 G CA 0.906 45.885 45.100 -0.201 0.000 0.869 18 G HN 1.742 nan 8.290 nan 0.000 0.556 30 E N 2.274 122.471 120.200 -0.005 0.000 2.373 30 E HA 0.489 4.840 4.350 0.001 0.000 0.263 30 E C -1.799 174.856 176.600 0.092 0.000 1.073 30 E CA -0.365 56.037 56.400 0.003 0.000 0.894 30 E CB 1.117 30.805 29.700 -0.020 0.000 1.008 30 E HN 0.573 nan 8.360 nan 0.000 0.420 31 Y N -0.061 120.222 120.300 -0.027 0.000 2.571 31 Y HA 0.520 5.070 4.550 -0.000 0.000 0.341 31 Y C -1.174 174.758 175.900 0.053 0.000 1.076 31 Y CA -1.069 57.042 58.100 0.019 0.000 1.029 31 Y CB 0.963 39.446 38.460 0.040 0.000 1.308 31 Y HN 0.406 nan 8.280 nan 0.000 0.461 32 S N 2.060 117.799 115.700 0.064 0.000 2.621 32 S HA 0.841 5.311 4.470 0.001 0.000 0.302 32 S C -1.245 173.425 174.600 0.117 0.000 1.093 32 S CA -0.656 57.529 58.200 -0.025 0.000 1.017 32 S CB 1.717 64.921 63.200 0.006 0.000 1.077 32 S HN 0.582 nan 8.310 nan 0.000 0.517 33 I N 2.128 122.719 120.570 0.036 0.000 2.436 33 I HA 0.429 4.599 4.170 0.001 0.000 0.289 33 I C -0.230 175.896 176.117 0.016 0.000 1.010 33 I CA -0.294 61.059 61.300 0.088 0.000 1.098 33 I CB 1.033 39.030 38.000 -0.005 0.000 1.266 33 I HN 0.706 nan 8.210 nan 0.000 0.434 34 N N 4.720 123.438 118.700 0.031 0.000 2.716 34 N HA -0.254 4.487 4.740 0.001 0.000 0.250 34 N C -0.006 175.505 175.510 0.002 0.000 1.033 34 N CA 0.769 53.822 53.050 0.006 0.000 0.727 34 N CB -1.173 37.298 38.487 -0.026 0.000 0.950 34 N HN 0.795 nan 8.380 nan 0.000 0.541 40 S N 0.497 116.159 115.700 -0.064 0.000 2.579 40 S HA 0.589 5.060 4.470 0.001 0.000 0.275 40 S C -0.314 174.210 174.600 -0.127 0.000 1.345 40 S CA 0.176 58.324 58.200 -0.087 0.000 1.031 40 S CB 0.253 63.393 63.200 -0.100 0.000 0.892 40 S HN 0.416 nan 8.310 nan 0.000 0.529 41 L N 1.359 122.493 121.223 -0.148 0.000 2.342 41 L HA 0.660 5.000 4.340 0.001 0.000 0.271 41 L C -0.455 176.239 176.870 -0.294 0.000 1.008 41 L CA -0.675 54.031 54.840 -0.224 0.000 0.818 41 L CB 1.736 43.708 42.059 -0.144 0.000 1.296 41 L HN 0.652 nan 8.230 nan 0.000 0.427 42 c N -0.329 117.959 118.600 -0.519 0.000 3.336 42 c HA 0.688 5.258 4.570 0.001 0.000 0.352 42 c C -0.284 173.614 174.090 -0.319 0.000 1.567 42 c CA -0.492 55.592 56.329 -0.408 0.000 1.328 42 c CB 2.606 44.898 42.510 -0.363 0.000 1.922 42 c HN 0.832 nan 8.230 nan 0.000 0.439 43 S N 0.109 115.799 115.700 -0.017 0.000 2.532 43 S HA 0.612 5.082 4.470 0.001 0.000 0.301 43 S C -0.760 173.962 174.600 0.203 0.000 1.083 43 S CA -0.482 57.767 58.200 0.081 0.000 1.025 43 S CB 1.522 64.723 63.200 0.002 0.000 1.056 43 S HN 0.508 nan 8.310 nan 0.000 0.494 44 V N 2.796 122.695 119.914 -0.026 0.000 2.637 44 V HA 0.297 4.417 4.120 0.001 0.000 0.296 44 V C 1.395 177.326 176.094 -0.272 0.000 1.046 44 V CA 0.566 62.625 62.300 -0.402 0.000 1.066 44 V CB 0.851 32.235 31.823 -0.732 0.000 0.968 44 V HN 1.125 nan 8.190 nan 0.000 0.483 45 G N 3.809 112.487 108.800 -0.205 0.000 2.655 45 G HA2 0.192 4.153 3.960 0.001 0.000 0.217 45 G HA3 0.192 4.153 3.960 0.001 0.000 0.217 45 G C -0.243 174.137 174.900 -0.866 0.000 1.279 45 G CA 0.256 45.112 45.100 -0.406 0.000 0.870 45 G HN 0.470 nan 8.290 nan 0.000 0.560 46 F N -0.107 119.911 119.950 0.112 0.000 2.591 46 F HA 0.571 5.099 4.527 0.001 0.000 0.309 46 F C 0.267 176.141 175.800 0.124 0.000 1.098 46 F CA -0.898 57.157 58.000 0.092 0.000 0.937 46 F CB 2.086 41.138 39.000 0.086 0.000 1.250 46 F HN 0.004 nan 8.300 nan 0.000 0.447 47 S N 0.650 116.511 115.700 0.267 0.000 2.608 47 S HA 0.342 4.813 4.470 0.001 0.000 0.261 47 S C 1.247 175.956 174.600 0.181 0.000 1.314 47 S CA 0.034 58.355 58.200 0.202 0.000 0.992 47 S CB 1.041 64.317 63.200 0.127 0.000 0.935 47 S HN 0.819 nan 8.310 nan 0.000 0.564 48 A N 1.037 123.860 122.820 0.004 0.000 2.285 48 A HA -0.022 4.298 4.320 0.001 0.000 0.214 48 A C 0.961 178.560 177.584 0.025 0.000 1.188 48 A CA 0.967 53.011 52.037 0.012 0.000 0.707 48 A CB -0.941 18.067 19.000 0.013 0.000 0.771 48 A HN 0.644 nan 8.150 nan 0.000 0.488 49 T N 1.356 115.932 114.554 0.037 0.000 2.817 49 T HA 0.356 4.706 4.350 0.001 0.000 0.293 49 T C 0.048 174.796 174.700 0.081 0.000 0.964 49 T CA -0.194 61.953 62.100 0.078 0.000 1.085 49 T CB 1.011 69.974 68.868 0.159 0.000 0.921 49 T HN 0.367 nan 8.240 nan 0.000 0.502 50 K N 1.540 121.993 120.400 0.089 0.000 2.118 50 K HA 0.699 5.020 4.320 0.001 0.000 0.267 50 K C 0.418 177.107 176.600 0.149 0.000 0.991 50 K CA -0.716 55.625 56.287 0.089 0.000 0.916 50 K CB 1.515 34.053 32.500 0.063 0.000 1.041 50 K HN 0.785 nan 8.250 nan 0.000 0.455 51 G N 1.163 110.059 108.800 0.160 0.000 2.550 51 G HA2 0.597 4.558 3.960 0.001 0.000 0.293 51 G HA3 0.597 4.558 3.960 0.001 0.000 0.293 51 G C -1.886 173.129 174.900 0.190 0.000 1.402 51 G CA -0.858 44.348 45.100 0.177 0.000 0.784 51 G HN 0.481 nan 8.290 nan 0.000 0.482 52 F N -0.587 119.401 119.950 0.062 0.000 2.588 52 F HA 0.791 5.318 4.527 -0.000 0.000 0.310 52 F C -0.287 175.540 175.800 0.044 0.000 1.082 52 F CA -1.693 56.316 58.000 0.014 0.000 0.929 52 F CB 1.392 40.339 39.000 -0.088 0.000 1.254 52 F HN 0.623 nan 8.300 nan 0.000 0.455 53 V N -0.101 120.041 119.914 0.379 0.000 2.644 53 V HA 0.905 5.026 4.120 0.001 0.000 0.295 53 V C -0.236 176.070 176.094 0.352 0.000 1.053 53 V CA 0.116 62.604 62.300 0.313 0.000 0.987 53 V CB 0.897 32.926 31.823 0.342 0.000 1.006 53 V HN 1.234 nan 8.190 nan 0.000 0.472 54 T N 1.455 116.172 114.554 0.271 0.000 2.637 54 T HA 0.708 5.059 4.350 0.001 0.000 0.303 54 T C -0.583 174.267 174.700 0.250 0.000 1.288 54 T CA 0.039 62.311 62.100 0.287 0.000 1.040 54 T CB 1.420 70.516 68.868 0.380 0.000 1.644 54 T HN 1.553 nan 8.240 nan 0.000 0.480 55 A N 0.127 123.067 122.820 0.199 0.000 2.354 55 A HA 0.592 4.913 4.320 0.001 0.000 0.269 55 A C 1.483 179.113 177.584 0.077 0.000 1.109 55 A CA 0.347 52.437 52.037 0.087 0.000 0.800 55 A CB 0.144 19.052 19.000 -0.153 0.000 1.045 55 A HN 1.037 nan 8.150 nan 0.000 0.489 56 G N 0.679 109.572 108.800 0.154 0.000 2.422 56 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 56 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 56 G C 1.216 176.088 174.900 -0.047 0.000 1.140 56 G CA 1.180 46.398 45.100 0.196 0.000 0.775 56 G HN 1.040 nan 8.290 nan 0.000 0.545 57 H N -0.716 118.122 119.070 -0.388 0.000 2.545 57 H HA 0.022 4.578 4.556 0.001 0.000 0.282 57 H C 1.985 177.083 175.328 -0.384 0.000 1.020 57 H CA 0.982 56.502 56.048 -0.881 0.000 1.243 57 H CB -0.809 27.984 29.762 -1.616 0.000 1.377 57 H HN 0.290 nan 8.280 nan 0.000 0.581 58 c N 1.101 119.412 118.600 -0.482 0.000 2.432 58 c HA 0.282 4.852 4.570 0.001 0.000 0.280 58 c C 1.708 175.597 174.090 -0.335 0.000 1.353 58 c CA 0.711 56.882 56.329 -0.263 0.000 1.766 58 c CB -0.727 41.808 42.510 0.042 0.000 1.924 58 c HN 0.841 nan 8.230 nan 0.000 0.509 63 V N 2.228 122.122 119.914 -0.034 0.000 2.814 63 V HA 0.170 4.290 4.120 0.001 0.000 0.307 63 V C 0.552 176.637 176.094 -0.014 0.000 1.089 63 V CA 0.638 62.941 62.300 0.005 0.000 1.212 63 V CB -0.971 30.852 31.823 0.001 0.000 0.912 63 V HN 1.136 nan 8.190 nan 0.000 0.497 64 N N 1.888 120.587 118.700 -0.002 0.000 2.695 64 N HA -0.131 4.610 4.740 0.001 0.000 0.281 64 N C -0.676 174.838 175.510 0.007 0.000 1.648 64 N CA 0.549 53.593 53.050 -0.011 0.000 1.250 64 N CB -0.465 38.007 38.487 -0.025 0.000 0.876 64 N HN 0.806 nan 8.380 nan 0.000 0.473 65 T N 0.680 115.285 114.554 0.084 0.000 2.879 65 T HA 0.745 5.095 4.350 0.001 0.000 0.290 65 T C -0.200 174.609 174.700 0.181 0.000 0.993 65 T CA -0.405 61.758 62.100 0.105 0.000 0.975 65 T CB 1.747 70.648 68.868 0.056 0.000 0.981 65 T HN 0.631 nan 8.240 nan 0.000 0.439 66 A N 3.774 126.712 122.820 0.195 0.000 2.312 66 A HA 0.882 5.202 4.320 0.001 0.000 0.326 66 A C 0.090 177.800 177.584 0.210 0.000 1.172 66 A CA -0.688 51.527 52.037 0.297 0.000 0.821 66 A CB 0.841 19.957 19.000 0.194 0.000 1.166 66 A HN 0.828 nan 8.150 nan 0.000 0.493 81 G N 3.966 112.794 108.800 0.047 0.000 2.323 81 G HA2 0.039 3.999 3.960 0.001 0.000 0.292 81 G HA3 0.039 3.999 3.960 0.001 0.000 0.292 81 G C 1.080 175.997 174.900 0.029 0.000 1.040 81 G CA 0.857 45.975 45.100 0.030 0.000 0.942 81 G HN 2.048 nan 8.290 nan 0.000 0.506 82 G N -2.119 106.702 108.800 0.034 0.000 2.189 82 G HA2 0.138 4.098 3.960 0.001 0.000 0.267 82 G HA3 0.138 4.098 3.960 0.001 0.000 0.267 82 G C 0.722 175.642 174.900 0.033 0.000 0.975 82 G CA 1.411 46.529 45.100 0.031 0.000 0.644 82 G HN 2.386 nan 8.290 nan 0.000 0.537 83 A N -0.191 122.652 122.820 0.038 0.000 2.324 83 A HA 0.782 5.103 4.320 0.001 0.000 0.330 83 A C 0.376 177.988 177.584 0.046 0.000 1.165 83 A CA -0.128 51.930 52.037 0.035 0.000 0.813 83 A CB 1.694 20.711 19.000 0.029 0.000 1.197 83 A HN 1.092 nan 8.150 nan 0.000 0.484 84 V N 3.085 123.022 119.914 0.039 0.000 2.529 84 V HA 0.143 4.263 4.120 0.001 0.000 0.292 84 V C 1.361 177.477 176.094 0.037 0.000 1.028 84 V CA 0.924 63.249 62.300 0.042 0.000 1.074 84 V CB 0.900 32.740 31.823 0.028 0.000 0.958 84 V HN 1.046 nan 8.190 nan 0.000 0.481 85 V N 1.798 121.740 119.914 0.046 0.000 3.612 85 V HA 0.816 4.937 4.120 0.001 0.000 0.268 85 V C 0.672 176.764 176.094 -0.004 0.000 1.365 85 V CA 0.900 63.222 62.300 0.037 0.000 1.044 85 V CB 0.109 31.976 31.823 0.075 0.000 0.820 85 V HN 1.125 nan 8.190 nan 0.000 0.444 86 G N 0.312 109.095 108.800 -0.028 0.000 2.323 86 G HA2 0.505 4.465 3.960 0.001 0.000 0.291 86 G HA3 0.505 4.465 3.960 0.001 0.000 0.291 86 G C -0.699 174.134 174.900 -0.111 0.000 1.278 86 G CA 0.317 45.354 45.100 -0.104 0.000 0.860 86 G HN 1.015 nan 8.290 nan 0.000 0.504 87 T N -2.361 112.073 114.554 -0.199 0.000 2.883 87 T HA 0.663 5.013 4.350 0.001 0.000 0.301 87 T C -0.952 173.574 174.700 -0.291 0.000 1.158 87 T CA -0.715 61.310 62.100 -0.125 0.000 1.007 87 T CB 1.777 70.600 68.868 -0.074 0.000 1.186 87 T HN 0.635 nan 8.240 nan 0.000 0.499 88 F N 1.562 121.331 119.950 -0.300 0.000 2.571 88 F HA 0.468 4.994 4.527 -0.000 0.000 0.384 88 F C 1.525 177.040 175.800 -0.475 0.000 1.058 88 F CA 0.035 57.811 58.000 -0.374 0.000 1.200 88 F CB 0.589 39.456 39.000 -0.221 0.000 1.077 88 F HN 0.922 nan 8.300 nan 0.000 0.558 89 A N 3.281 125.664 122.820 -0.727 0.000 2.044 89 A HA 0.671 4.991 4.320 0.001 0.000 0.213 89 A C 0.731 178.029 177.584 -0.478 0.000 1.169 89 A CA 0.887 52.471 52.037 -0.755 0.000 0.724 89 A CB -0.052 18.017 19.000 -1.552 0.000 0.840 89 A HN 0.820 nan 8.150 nan 0.000 0.463 90 A N -1.003 121.531 122.820 -0.475 0.000 2.597 90 A HA 0.722 5.042 4.320 0.001 0.000 0.292 90 A C -0.793 176.770 177.584 -0.034 0.000 1.057 90 A CA -0.348 51.580 52.037 -0.183 0.000 0.674 90 A CB 0.939 19.810 19.000 -0.214 0.000 1.278 90 A HN 0.953 nan 8.150 nan 0.000 0.416 100 G N 0.326 109.026 108.800 -0.168 0.000 4.365 100 G HA2 -0.193 3.767 3.960 0.001 0.000 0.214 100 G HA3 -0.193 3.767 3.960 0.001 0.000 0.214 100 G C 0.152 175.046 174.900 -0.010 0.000 1.450 100 G CA 0.551 45.610 45.100 -0.068 0.000 0.937 100 G HN 0.879 nan 8.290 nan 0.000 0.625 101 N N 0.929 119.663 118.700 0.057 0.000 2.815 101 N HA 0.600 5.340 4.740 0.001 0.000 0.315 101 N C -1.595 174.086 175.510 0.286 0.000 1.320 101 N CA -0.243 52.887 53.050 0.134 0.000 0.846 101 N CB 1.551 40.118 38.487 0.133 0.000 1.344 101 N HN 0.311 nan 8.380 nan 0.000 0.593 102 D N 0.303 120.911 120.400 0.346 0.000 2.586 102 D HA 0.203 4.843 4.640 0.001 0.000 0.254 102 D C -1.106 175.412 176.300 0.363 0.000 1.248 102 D CA -0.320 53.978 54.000 0.497 0.000 0.843 102 D CB 0.417 41.571 40.800 0.590 0.000 1.332 102 D HN 0.551 nan 8.370 nan 0.000 0.523 103 R N 0.495 121.206 120.500 0.351 0.000 2.774 103 R HA 0.965 5.305 4.340 0.001 0.000 0.272 103 R C -1.492 175.031 176.300 0.372 0.000 1.000 103 R CA -1.146 55.161 56.100 0.345 0.000 0.906 103 R CB 1.682 32.190 30.300 0.346 0.000 1.227 103 R HN 0.082 nan 8.270 nan 0.000 0.468 104 A N 1.292 124.320 122.820 0.345 0.000 2.586 104 A HA 0.675 4.995 4.320 0.001 0.000 0.290 104 A C -2.202 175.463 177.584 0.135 0.000 1.086 104 A CA -0.761 51.419 52.037 0.237 0.000 0.665 104 A CB 1.600 20.774 19.000 0.291 0.000 1.279 104 A HN 0.841 nan 8.150 nan 0.000 0.423 105 W N 0.623 121.717 121.300 -0.343 0.000 3.138 105 W HA 0.683 5.344 4.660 0.002 0.000 0.331 105 W C -2.375 173.730 176.519 -0.690 0.000 1.166 105 W CA -1.041 56.031 57.345 -0.455 0.000 1.212 105 W CB 0.816 30.073 29.460 -0.340 0.000 1.399 105 W HN 0.561 nan 8.180 nan 0.000 0.514 106 V N 3.742 123.038 119.914 -1.030 0.000 2.417 106 V HA 0.297 4.417 4.120 0.001 0.000 0.291 106 V C 0.399 175.939 176.094 -0.922 0.000 1.024 106 V CA -0.555 60.983 62.300 -1.269 0.000 0.861 106 V CB 1.477 32.234 31.823 -1.778 0.000 0.985 106 V HN 0.542 nan 8.190 nan 0.000 0.436 107 S N 6.284 121.449 115.700 -0.893 0.000 2.537 107 S HA 0.773 5.243 4.470 0.001 0.000 0.275 107 S C -0.515 173.916 174.600 -0.281 0.000 1.272 107 S CA -0.678 57.228 58.200 -0.489 0.000 1.050 107 S CB 1.061 64.014 63.200 -0.412 0.000 0.961 107 S HN 0.470 nan 8.310 nan 0.000 0.496 108 L N 1.975 123.126 121.223 -0.119 0.000 2.331 108 L HA 0.569 4.909 4.340 0.001 0.000 0.268 108 L C 1.042 177.894 176.870 -0.030 0.000 1.015 108 L CA -1.046 53.750 54.840 -0.073 0.000 0.807 108 L CB 1.486 43.541 42.059 -0.007 0.000 1.293 108 L HN 0.868 nan 8.230 nan 0.000 0.451 109 T N -2.934 111.608 114.554 -0.019 0.000 2.868 109 T HA 0.083 4.433 4.350 0.001 0.000 0.292 109 T C 1.044 175.749 174.700 0.007 0.000 1.028 109 T CA -0.546 61.550 62.100 -0.006 0.000 1.059 109 T CB 1.120 69.985 68.868 -0.005 0.000 0.991 109 T HN 0.529 nan 8.240 nan 0.000 0.531 110 S N 1.060 116.765 115.700 0.008 0.000 2.419 110 S HA -0.037 4.433 4.470 0.001 0.000 0.235 110 S C 2.281 176.888 174.600 0.011 0.000 1.019 110 S CA 0.864 59.071 58.200 0.011 0.000 0.982 110 S CB -0.779 62.426 63.200 0.008 0.000 0.789 110 S HN 0.908 nan 8.310 nan 0.000 0.490 111 A N 0.786 123.612 122.820 0.010 0.000 2.168 111 A HA 0.051 4.371 4.320 0.001 0.000 0.215 111 A C 1.000 178.591 177.584 0.012 0.000 1.152 111 A CA 0.421 52.464 52.037 0.009 0.000 0.716 111 A CB -0.025 18.980 19.000 0.008 0.000 0.794 111 A HN 0.330 nan 8.150 nan 0.000 0.465 112 Q N 0.278 120.088 119.800 0.018 0.000 2.354 112 Q HA 0.307 4.647 4.340 0.001 0.000 0.244 112 Q C -0.733 175.278 176.000 0.019 0.000 0.969 112 Q CA 0.405 56.222 55.803 0.023 0.000 0.885 112 Q CB 0.335 29.097 28.738 0.039 0.000 1.241 112 Q HN 0.172 nan 8.270 nan 0.000 0.461 113 T N 2.451 117.013 114.554 0.014 0.000 2.788 113 T HA 0.448 4.798 4.350 0.001 0.000 0.296 113 T C 0.265 174.968 174.700 0.006 0.000 1.009 113 T CA -0.538 61.565 62.100 0.004 0.000 0.949 113 T CB 0.271 69.133 68.868 -0.011 0.000 0.946 113 T HN 0.245 nan 8.240 nan 0.000 0.453 114 L N 4.564 125.795 121.223 0.014 0.000 2.349 114 L HA 0.530 4.870 4.340 0.001 0.000 0.275 114 L C -0.271 176.600 176.870 0.002 0.000 1.115 114 L CA -0.511 54.343 54.840 0.024 0.000 0.820 114 L CB 0.527 42.611 42.059 0.041 0.000 1.135 114 L HN 0.401 nan 8.230 nan 0.000 0.445 115 L N 4.986 126.207 121.223 -0.003 0.000 2.401 115 L HA 0.433 4.773 4.340 0.001 0.000 0.266 115 L C -2.091 174.782 176.870 0.004 0.000 0.991 115 L CA -1.531 53.291 54.840 -0.031 0.000 0.818 115 L CB 2.747 44.756 42.059 -0.084 0.000 1.321 115 L HN 0.386 nan 8.230 nan 0.000 0.413 116 P HA 0.182 nan 4.420 nan 0.000 0.220 116 P C -0.747 176.582 177.300 0.048 0.000 1.778 116 P CA 0.018 63.140 63.100 0.037 0.000 0.912 116 P CB -0.044 31.664 31.700 0.013 0.000 1.861 117 R N -0.674 119.859 120.500 0.055 0.000 2.774 117 R HA 0.681 5.022 4.340 0.001 0.000 0.272 117 R C -1.136 175.244 176.300 0.134 0.000 1.000 117 R CA -1.109 55.040 56.100 0.081 0.000 0.906 117 R CB 2.446 32.729 30.300 -0.029 0.000 1.227 117 R HN -0.134 nan 8.270 nan 0.000 0.468 118 V N 1.286 121.306 119.914 0.175 0.000 2.588 118 V HA 0.510 4.630 4.120 0.001 0.000 0.304 118 V C -0.137 176.034 176.094 0.128 0.000 1.042 118 V CA -0.907 61.471 62.300 0.131 0.000 0.877 118 V CB 1.799 33.715 31.823 0.156 0.000 0.996 118 V HN 0.957 nan 8.190 nan 0.000 0.425 119 A N 3.537 126.397 122.820 0.067 0.000 2.425 119 A HA 0.576 4.897 4.320 0.001 0.000 0.249 119 A C 0.838 178.307 177.584 -0.192 0.000 1.084 119 A CA 0.906 52.907 52.037 -0.060 0.000 0.781 119 A CB 0.343 19.312 19.000 -0.051 0.000 1.019 119 A HN 1.394 nan 8.150 nan 0.000 0.490 120 S N -0.139 115.182 115.700 -0.632 0.000 2.959 120 S HA -0.156 4.314 4.470 0.001 0.000 0.444 120 S C -0.241 173.707 174.600 -1.086 0.000 3.165 120 S CA 1.554 59.333 58.200 -0.702 0.000 3.325 120 S CB -0.617 62.379 63.200 -0.340 0.000 0.416 120 S HN 0.992 nan 8.310 nan 0.000 1.450 121 F N -0.996 118.880 119.950 -0.122 0.000 2.613 121 F HA 0.612 5.139 4.527 -0.000 0.000 0.310 121 F C -0.135 175.602 175.800 -0.105 0.000 1.085 121 F CA -0.855 57.078 58.000 -0.112 0.000 0.945 121 F CB 1.866 40.828 39.000 -0.062 0.000 1.298 121 F HN 0.347 nan 8.300 nan 0.000 0.455 122 V N 1.093 121.075 119.914 0.114 0.000 2.459 122 V HA 0.439 4.559 4.120 0.001 0.000 0.295 122 V C -0.272 175.896 176.094 0.124 0.000 1.029 122 V CA -0.784 61.566 62.300 0.083 0.000 0.874 122 V CB 1.702 33.577 31.823 0.086 0.000 0.985 122 V HN 0.802 nan 8.190 nan 0.000 0.438 123 T N 4.322 118.932 114.554 0.093 0.000 2.851 123 T HA 0.331 4.681 4.350 0.001 0.000 0.298 123 T C 0.060 174.806 174.700 0.077 0.000 0.977 123 T CA -0.204 61.939 62.100 0.071 0.000 1.126 123 T CB 1.106 69.998 68.868 0.041 0.000 0.916 123 T HN 0.392 nan 8.240 nan 0.000 0.529 124 V N 5.492 125.454 119.914 0.080 0.000 2.455 124 V HA 0.229 4.349 4.120 0.001 0.000 0.273 124 V C 1.346 177.452 176.094 0.020 0.000 1.045 124 V CA -0.245 62.094 62.300 0.066 0.000 0.976 124 V CB 0.927 32.805 31.823 0.091 0.000 0.993 124 V HN 0.794 nan 8.190 nan 0.000 0.475 125 R N 2.812 123.315 120.500 0.005 0.000 2.307 125 R HA 0.412 4.753 4.340 0.001 0.000 0.200 125 R C 0.699 176.984 176.300 -0.025 0.000 0.893 125 R CA 0.712 56.809 56.100 -0.005 0.000 1.042 125 R CB 1.321 31.624 30.300 0.005 0.000 1.059 125 R HN 0.904 nan 8.270 nan 0.000 0.530 126 G N -0.382 108.388 108.800 -0.050 0.000 2.323 126 G HA2 -0.007 3.954 3.960 0.001 0.000 0.291 126 G HA3 -0.007 3.954 3.960 0.001 0.000 0.291 126 G C -1.080 173.756 174.900 -0.106 0.000 1.278 126 G CA -0.068 44.992 45.100 -0.068 0.000 0.860 126 G HN -0.011 nan 8.290 nan 0.000 0.504 127 S N -0.678 114.968 115.700 -0.090 0.000 2.668 127 S HA 0.436 4.906 4.470 0.001 0.000 0.244 127 S C 0.124 174.697 174.600 -0.045 0.000 1.140 127 S CA 0.170 58.311 58.200 -0.098 0.000 1.134 127 S CB 0.446 63.570 63.200 -0.127 0.000 0.954 127 S HN 0.748 nan 8.310 nan 0.000 0.490 128 T N 2.963 117.501 114.554 -0.026 0.000 2.853 128 T HA 0.118 4.469 4.350 0.001 0.000 0.298 128 T C 0.065 174.773 174.700 0.014 0.000 0.978 128 T CA 0.245 62.343 62.100 -0.004 0.000 1.152 128 T CB 0.554 69.424 68.868 0.003 0.000 0.914 128 T HN 0.605 nan 8.240 nan 0.000 0.539 129 E N 1.850 122.065 120.200 0.024 0.000 2.316 129 E HA 0.441 4.792 4.350 0.001 0.000 0.275 129 E C -0.048 176.587 176.600 0.059 0.000 1.029 129 E CA -0.721 55.710 56.400 0.053 0.000 0.871 129 E CB 0.518 30.248 29.700 0.051 0.000 1.022 129 E HN 0.729 nan 8.360 nan 0.000 0.418 130 A N 3.342 126.213 122.820 0.085 0.000 2.286 130 A HA 0.644 4.965 4.320 0.001 0.000 0.286 130 A C -0.152 177.480 177.584 0.080 0.000 1.097 130 A CA -0.002 52.084 52.037 0.081 0.000 0.821 130 A CB 1.020 20.080 19.000 0.100 0.000 1.076 130 A HN 0.760 nan 8.150 nan 0.000 0.490 131 A N 0.349 123.206 122.820 0.062 0.000 2.252 131 A HA 0.593 4.914 4.320 0.001 0.000 0.305 131 A C 0.184 177.798 177.584 0.051 0.000 1.097 131 A CA -0.467 51.598 52.037 0.047 0.000 0.849 131 A CB 0.061 19.081 19.000 0.034 0.000 1.142 131 A HN 1.092 nan 8.150 nan 0.000 0.499 132 V N 0.539 120.473 119.914 0.033 0.000 2.763 132 V HA 0.391 4.511 4.120 0.001 0.000 0.306 132 V C 1.636 177.754 176.094 0.040 0.000 1.059 132 V CA 1.884 64.203 62.300 0.032 0.000 1.138 132 V CB 0.230 32.060 31.823 0.011 0.000 0.940 132 V HN 1.960 nan 8.190 nan 0.000 0.489 133 G N 3.140 111.970 108.800 0.049 0.000 2.241 133 G HA2 -0.125 3.835 3.960 0.001 0.000 0.244 133 G HA3 -0.125 3.835 3.960 0.001 0.000 0.244 133 G C 0.463 175.400 174.900 0.061 0.000 0.998 133 G CA 0.206 45.336 45.100 0.049 0.000 0.621 133 G HN 1.546 nan 8.290 nan 0.000 0.519 134 A N 0.485 123.349 122.820 0.073 0.000 2.407 134 A HA 0.806 5.127 4.320 0.001 0.000 0.248 134 A C 0.954 178.596 177.584 0.096 0.000 1.082 134 A CA 1.098 53.182 52.037 0.079 0.000 0.785 134 A CB 0.448 19.500 19.000 0.086 0.000 1.020 134 A HN 2.099 nan 8.150 nan 0.000 0.489 135 A N 0.793 123.663 122.820 0.083 0.000 2.371 135 A HA 0.587 4.908 4.320 0.001 0.000 0.257 135 A C -0.000 177.644 177.584 0.100 0.000 1.089 135 A CA -0.031 52.056 52.037 0.084 0.000 0.794 135 A CB 0.514 19.550 19.000 0.061 0.000 1.029 135 A HN 2.081 nan 8.150 nan 0.000 0.488 136 V N 1.237 121.213 119.914 0.104 0.000 3.178 136 V HA 0.590 4.710 4.120 0.001 0.000 0.302 136 V C -0.969 175.105 176.094 -0.033 0.000 1.262 136 V CA -0.499 61.864 62.300 0.105 0.000 1.030 136 V CB 1.888 33.864 31.823 0.256 0.000 1.074 136 V HN 1.235 nan 8.190 nan 0.000 0.438 137 c N 3.236 121.733 118.600 -0.172 0.000 2.971 137 c HA 0.957 5.528 4.570 0.001 0.000 0.310 137 c C -0.455 173.210 174.090 -0.710 0.000 1.285 137 c CA -0.864 55.145 56.329 -0.533 0.000 1.593 137 c CB 1.970 44.004 42.510 -0.793 0.000 2.076 137 c HN 1.095 nan 8.230 nan 0.000 0.472 138 R N 0.297 120.201 120.500 -0.993 0.000 2.771 138 R HA 0.844 5.185 4.340 0.001 0.000 0.274 138 R C -1.152 174.767 176.300 -0.636 0.000 0.987 138 R CA -0.263 55.228 56.100 -1.015 0.000 0.908 138 R CB 1.622 30.850 30.300 -1.786 0.000 1.213 138 R HN 0.586 nan 8.270 nan 0.000 0.468 139 S N 0.105 115.590 115.700 -0.358 0.000 2.557 139 S HA 0.870 5.341 4.470 0.001 0.000 0.291 139 S C -0.902 173.627 174.600 -0.118 0.000 1.116 139 S CA -0.159 57.968 58.200 -0.120 0.000 0.992 139 S CB 1.623 64.849 63.200 0.042 0.000 1.028 139 S HN 0.973 nan 8.310 nan 0.000 0.484 140 G N 2.529 111.282 108.800 -0.078 0.000 2.623 140 G HA2 0.422 4.382 3.960 0.001 0.000 0.290 140 G HA3 0.422 4.382 3.960 0.001 0.000 0.290 140 G C -0.159 174.714 174.900 -0.043 0.000 1.437 140 G CA -0.778 44.287 45.100 -0.059 0.000 0.798 140 G HN 0.692 nan 8.290 nan 0.000 0.488 141 R N -1.058 119.418 120.500 -0.039 0.000 2.280 141 R HA 0.147 4.488 4.340 0.001 0.000 0.207 141 R C 1.434 177.714 176.300 -0.033 0.000 1.043 141 R CA 2.172 58.250 56.100 -0.037 0.000 1.006 141 R CB -0.732 29.544 30.300 -0.041 0.000 0.885 141 R HN 0.355 nan 8.270 nan 0.000 0.467 142 T N -0.550 113.986 114.554 -0.031 0.000 3.053 142 T HA 0.067 4.417 4.350 0.001 0.000 0.236 142 T C 0.807 175.492 174.700 -0.026 0.000 0.996 142 T CA 1.011 63.095 62.100 -0.025 0.000 1.185 142 T CB -0.040 68.817 68.868 -0.019 0.000 0.892 142 T HN 0.550 nan 8.240 nan 0.000 0.432 157 Y N 2.458 122.687 120.300 -0.119 0.000 2.353 157 Y HA 0.667 5.217 4.550 0.000 0.000 0.340 157 Y C -0.248 175.569 175.900 -0.138 0.000 0.972 157 Y CA -0.449 57.566 58.100 -0.142 0.000 1.157 157 Y CB 1.041 39.428 38.460 -0.122 0.000 1.157 157 Y HN 0.288 nan 8.280 nan 0.000 0.495 158 Q N 5.229 124.751 119.800 -0.464 0.000 2.394 158 Q HA 0.539 4.879 4.340 0.001 0.000 0.273 158 Q C -1.112 174.609 176.000 -0.465 0.000 1.089 158 Q CA -0.593 55.005 55.803 -0.342 0.000 0.812 158 Q CB 2.372 30.964 28.738 -0.244 0.000 1.353 158 Q HN 0.718 nan 8.270 nan 0.000 0.438 159 c N -0.030 118.405 118.600 -0.276 0.000 2.848 159 c HA 1.029 5.599 4.570 0.001 0.000 0.317 159 c C 0.753 174.786 174.090 -0.094 0.000 1.260 159 c CA -0.186 56.007 56.329 -0.227 0.000 1.656 159 c CB 1.816 44.244 42.510 -0.137 0.000 2.174 159 c HN 1.053 nan 8.230 nan 0.000 0.479 160 G N 0.410 109.197 108.800 -0.022 0.000 2.450 160 G HA2 0.698 4.659 3.960 0.001 0.000 0.273 160 G HA3 0.698 4.659 3.960 0.001 0.000 0.273 160 G C -0.945 174.016 174.900 0.102 0.000 1.221 160 G CA 0.465 45.596 45.100 0.053 0.000 0.900 160 G HN 1.044 nan 8.290 nan 0.000 0.483 161 T N -1.874 112.763 114.554 0.139 0.000 2.883 161 T HA 0.717 5.067 4.350 0.001 0.000 0.296 161 T C -0.436 174.376 174.700 0.186 0.000 1.117 161 T CA -0.653 61.534 62.100 0.145 0.000 1.006 161 T CB 1.660 70.584 68.868 0.093 0.000 1.191 161 T HN 0.586 nan 8.240 nan 0.000 0.508 162 I N 2.523 123.199 120.570 0.177 0.000 2.496 162 I HA 0.236 4.407 4.170 0.001 0.000 0.285 162 I C 1.596 177.760 176.117 0.078 0.000 1.080 162 I CA -0.259 61.132 61.300 0.152 0.000 1.404 162 I CB 1.598 39.690 38.000 0.154 0.000 1.403 162 I HN 1.057 nan 8.210 nan 0.000 0.539 163 T N 1.618 116.198 114.554 0.043 0.000 2.975 163 T HA 0.602 4.953 4.350 0.001 0.000 0.257 163 T C 0.219 174.912 174.700 -0.012 0.000 1.003 163 T CA -0.014 62.099 62.100 0.021 0.000 0.932 163 T CB 0.584 69.471 68.868 0.031 0.000 1.087 163 T HN 0.702 nan 8.240 nan 0.000 0.512 164 A N 0.376 123.169 122.820 -0.045 0.000 2.583 164 A HA 0.678 4.998 4.320 0.001 0.000 0.292 164 A C -1.723 175.786 177.584 -0.126 0.000 1.045 164 A CA -1.091 50.905 52.037 -0.069 0.000 0.672 164 A CB 1.187 20.149 19.000 -0.063 0.000 1.283 164 A HN 0.167 nan 8.150 nan 0.000 0.419 165 K N 0.384 120.715 120.400 -0.115 0.000 2.400 165 K HA 0.558 4.878 4.320 0.001 0.000 0.246 165 K C -0.014 176.511 176.600 -0.125 0.000 0.995 165 K CA -0.833 55.364 56.287 -0.150 0.000 0.840 165 K CB 1.755 34.191 32.500 -0.107 0.000 1.293 165 K HN 0.899 nan 8.250 nan 0.000 0.445 166 N N 0.500 119.118 118.700 -0.136 0.000 2.740 166 N HA -0.168 4.573 4.740 0.001 0.000 0.248 166 N C -1.091 174.356 175.510 -0.106 0.000 1.062 166 N CA -0.157 52.830 53.050 -0.106 0.000 0.704 166 N CB -0.450 37.991 38.487 -0.077 0.000 0.968 166 N HN 0.154 nan 8.380 nan 0.000 0.547 167 V N 0.975 120.810 119.914 -0.132 0.000 2.567 167 V HA 0.279 4.399 4.120 0.001 0.000 0.289 167 V C 0.886 176.903 176.094 -0.128 0.000 1.049 167 V CA 0.003 62.230 62.300 -0.122 0.000 0.969 167 V CB 1.757 33.500 31.823 -0.134 0.000 0.995 167 V HN 0.111 nan 8.190 nan 0.000 0.471 168 T N 4.055 118.536 114.554 -0.122 0.000 2.767 168 T HA 0.641 4.991 4.350 0.001 0.000 0.284 168 T C 0.017 174.604 174.700 -0.188 0.000 0.973 168 T CA -0.179 61.834 62.100 -0.145 0.000 0.996 168 T CB 1.297 70.093 68.868 -0.120 0.000 0.927 168 T HN 0.933 nan 8.240 nan 0.000 0.456 169 A N 3.734 126.373 122.820 -0.302 0.000 2.317 169 A HA 0.618 4.938 4.320 0.001 0.000 0.327 169 A C 0.083 177.378 177.584 -0.482 0.000 1.178 169 A CA -0.861 50.900 52.037 -0.461 0.000 0.817 169 A CB 0.514 18.986 19.000 -0.880 0.000 1.189 169 A HN 0.723 nan 8.150 nan 0.000 0.489 170 N N 2.210 120.732 118.700 -0.297 0.000 2.949 170 N HA 0.254 4.995 4.740 0.001 0.000 0.243 170 N C -1.317 174.171 175.510 -0.037 0.000 1.113 170 N CA 0.159 53.115 53.050 -0.156 0.000 0.980 170 N CB 0.299 38.743 38.487 -0.072 0.000 1.256 170 N HN 0.549 nan 8.380 nan 0.000 0.508 171 Y N 0.742 121.040 120.300 -0.004 0.000 2.300 171 Y HA 0.348 4.899 4.550 0.001 0.000 0.328 171 Y C 1.353 177.258 175.900 0.008 0.000 1.270 171 Y CA -1.363 56.750 58.100 0.021 0.000 1.352 171 Y CB 0.207 38.715 38.460 0.080 0.000 1.286 171 Y HN 0.344 nan 8.280 nan 0.000 0.536 175 G N 0.427 109.202 108.800 -0.041 0.000 2.350 175 G HA2 0.489 4.449 3.960 0.001 0.000 0.304 175 G HA3 0.489 4.449 3.960 0.001 0.000 0.304 175 G C -1.166 173.664 174.900 -0.117 0.000 1.421 175 G CA -0.432 44.612 45.100 -0.093 0.000 0.934 175 G HN 0.454 nan 8.290 nan 0.000 0.632 176 A N -0.911 121.833 122.820 -0.127 0.000 2.386 176 A HA 0.703 5.023 4.320 0.001 0.000 0.248 176 A C 0.164 177.636 177.584 -0.187 0.000 1.082 176 A CA -0.081 51.857 52.037 -0.165 0.000 0.789 176 A CB 0.916 19.841 19.000 -0.124 0.000 1.025 176 A HN 1.720 nan 8.150 nan 0.000 0.490 177 V N 3.401 123.180 119.914 -0.224 0.000 2.443 177 V HA 0.400 4.520 4.120 0.001 0.000 0.293 177 V C 0.210 176.220 176.094 -0.140 0.000 1.021 177 V CA -0.534 61.679 62.300 -0.145 0.000 0.848 177 V CB 1.186 32.981 31.823 -0.046 0.000 0.998 177 V HN 0.993 nan 8.190 nan 0.000 0.424 178 R N 2.380 122.828 120.500 -0.086 0.000 2.782 178 R HA 0.663 5.003 4.340 0.001 0.000 0.258 178 R C 1.066 177.325 176.300 -0.069 0.000 1.055 178 R CA -0.175 55.874 56.100 -0.085 0.000 1.065 178 R CB 1.410 31.671 30.300 -0.067 0.000 1.172 178 R HN 1.016 nan 8.270 nan 0.000 0.510 179 G N 0.860 109.611 108.800 -0.081 0.000 2.179 179 G HA2 -0.260 3.700 3.960 0.001 0.000 0.257 179 G HA3 -0.260 3.700 3.960 0.001 0.000 0.257 179 G C 0.020 174.850 174.900 -0.116 0.000 1.010 179 G CA 0.113 45.163 45.100 -0.083 0.000 0.736 179 G HN 0.303 nan 8.290 nan 0.000 0.513 180 L N 0.183 121.319 121.223 -0.146 0.000 2.439 180 L HA 0.541 4.882 4.340 0.001 0.000 0.261 180 L C 0.903 177.560 176.870 -0.355 0.000 1.153 180 L CA -0.396 54.308 54.840 -0.227 0.000 0.808 180 L CB 0.988 42.941 42.059 -0.178 0.000 1.126 180 L HN 0.116 nan 8.230 nan 0.000 0.460 181 T N 1.134 115.294 114.554 -0.658 0.000 2.867 181 T HA 0.273 4.623 4.350 0.001 0.000 0.282 181 T C -0.464 173.748 174.700 -0.813 0.000 1.000 181 T CA -0.477 61.136 62.100 -0.811 0.000 1.042 181 T CB 1.578 69.693 68.868 -1.255 0.000 0.973 181 T HN 0.491 nan 8.240 nan 0.000 0.465 182 Q N 1.344 120.874 119.800 -0.449 0.000 2.293 182 Q HA 0.641 4.981 4.340 0.001 0.000 0.261 182 Q C -0.468 175.461 176.000 -0.118 0.000 0.960 182 Q CA -0.732 54.917 55.803 -0.257 0.000 0.882 182 Q CB 1.226 29.886 28.738 -0.130 0.000 1.275 182 Q HN 0.873 nan 8.270 nan 0.000 0.445 183 G N 2.281 111.088 108.800 0.012 0.000 2.714 183 G HA2 0.491 4.451 3.960 0.001 0.000 0.292 183 G HA3 0.491 4.451 3.960 0.001 0.000 0.292 183 G C -1.177 173.894 174.900 0.284 0.000 1.308 183 G CA -0.778 44.476 45.100 0.257 0.000 0.964 183 G HN 0.801 nan 8.290 nan 0.000 0.484 191 c N 0.543 119.142 118.600 -0.001 0.000 2.470 191 c HA 0.825 5.395 4.570 0.001 0.000 0.350 191 c C 0.588 174.676 174.090 -0.003 0.000 1.341 191 c CA -0.858 55.485 56.329 0.024 0.000 2.440 191 c CB 0.000 42.516 42.510 0.010 0.000 2.295 191 c HN 0.885 nan 8.230 nan 0.000 0.645 192 R N 0.792 121.299 120.500 0.013 0.000 2.298 192 R HA 0.473 4.813 4.340 0.001 0.000 0.310 192 R C 1.218 177.517 176.300 -0.003 0.000 1.068 192 R CA 0.999 57.101 56.100 0.005 0.000 0.957 192 R CB 0.709 31.004 30.300 -0.008 0.000 1.003 192 R HN 1.341 nan 8.270 nan 0.000 0.454 193 G N 2.523 111.323 108.800 0.000 0.000 2.278 193 G HA2 -0.221 3.740 3.960 0.001 0.000 0.210 193 G HA3 -0.221 3.740 3.960 0.001 0.000 0.210 193 G C 0.531 175.423 174.900 -0.013 0.000 1.000 193 G CA -0.076 45.010 45.100 -0.024 0.000 0.635 193 G HN 0.589 nan 8.290 nan 0.000 0.495 194 D N 1.368 121.778 120.400 0.017 0.000 2.317 194 D HA 0.182 4.823 4.640 0.001 0.000 0.211 194 D C 1.504 177.851 176.300 0.078 0.000 0.966 194 D CA 0.860 54.877 54.000 0.028 0.000 0.876 194 D CB -0.014 40.807 40.800 0.034 0.000 0.927 194 D HN 0.393 nan 8.370 nan 0.000 0.519 195 S N -0.722 115.041 115.700 0.104 0.000 2.561 195 S HA 0.271 4.742 4.470 0.001 0.000 0.294 195 S C 1.616 176.278 174.600 0.104 0.000 1.294 195 S CA 0.771 59.063 58.200 0.153 0.000 1.055 195 S CB 0.895 64.191 63.200 0.161 0.000 0.819 195 S HN 0.463 nan 8.310 nan 0.000 0.503 196 G N 1.927 110.817 108.800 0.150 0.000 2.267 196 G HA2 -0.211 3.749 3.960 0.001 0.000 0.257 196 G HA3 -0.211 3.749 3.960 0.001 0.000 0.257 196 G C 0.466 175.447 174.900 0.136 0.000 0.998 196 G CA 0.049 45.251 45.100 0.170 0.000 0.620 196 G HN 1.159 nan 8.290 nan 0.000 0.529 197 G N 0.302 109.161 108.800 0.099 0.000 2.636 197 G HA2 0.510 4.470 3.960 0.001 0.000 0.246 197 G HA3 0.510 4.470 3.960 0.001 0.000 0.246 197 G C 0.518 175.404 174.900 -0.023 0.000 1.216 197 G CA 0.778 45.871 45.100 -0.012 0.000 0.854 197 G HN 1.087 nan 8.290 nan 0.000 0.572 198 S N -0.595 114.964 115.700 -0.234 0.000 2.562 198 S HA 0.204 4.675 4.470 0.001 0.000 0.281 198 S C -1.074 173.499 174.600 -0.045 0.000 1.333 198 S CA 0.073 58.082 58.200 -0.318 0.000 1.052 198 S CB 0.709 63.596 63.200 -0.523 0.000 0.884 198 S HN 0.472 nan 8.310 nan 0.000 0.506 199 W N 2.163 123.443 121.300 -0.032 0.000 2.471 199 W HA 0.743 5.404 4.660 0.001 0.000 0.318 199 W C -0.241 176.261 176.519 -0.029 0.000 1.034 199 W CA -0.480 56.742 57.345 -0.206 0.000 1.224 199 W CB 0.962 30.001 29.460 -0.701 0.000 1.335 199 W HN 0.540 nan 8.180 nan 0.000 0.452 200 I N 2.673 123.327 120.570 0.139 0.000 2.913 200 I HA 0.471 4.642 4.170 0.001 0.000 0.302 200 I C 0.075 176.254 176.117 0.103 0.000 1.246 200 I CA -0.642 60.756 61.300 0.164 0.000 1.010 200 I CB 1.999 40.156 38.000 0.262 0.000 1.259 200 I HN 0.359 nan 8.210 nan 0.000 0.434 201 T N 1.101 115.714 114.554 0.098 0.000 2.874 201 T HA 0.220 4.570 4.350 0.001 0.000 0.281 201 T C 1.184 175.945 174.700 0.101 0.000 0.994 201 T CA 0.054 62.206 62.100 0.088 0.000 1.015 201 T CB 1.450 70.363 68.868 0.075 0.000 1.028 201 T HN 0.719 nan 8.240 nan 0.000 0.523 202 S N 0.592 116.351 115.700 0.098 0.000 2.447 202 S HA 0.126 4.597 4.470 0.001 0.000 0.233 202 S C 1.236 175.884 174.600 0.080 0.000 1.006 202 S CA 0.076 58.341 58.200 0.108 0.000 0.957 202 S CB -0.885 62.372 63.200 0.096 0.000 0.773 202 S HN 1.138 nan 8.310 nan 0.000 0.507 208 Q N 1.329 121.146 119.800 0.028 0.000 2.331 208 Q HA 0.624 4.964 4.340 0.001 0.000 0.257 208 Q C 0.275 176.262 176.000 -0.021 0.000 0.957 208 Q CA -0.264 55.534 55.803 -0.009 0.000 0.923 208 Q CB 1.676 30.418 28.738 0.007 0.000 1.212 208 Q HN 0.400 nan 8.270 nan 0.000 0.443 209 A N 3.361 126.101 122.820 -0.133 0.000 2.491 209 A HA 0.088 4.408 4.320 0.001 0.000 0.261 209 A C 0.825 178.316 177.584 -0.156 0.000 1.101 209 A CA -0.001 51.861 52.037 -0.293 0.000 0.772 209 A CB 0.329 18.776 19.000 -0.922 0.000 1.043 209 A HN 0.591 nan 8.150 nan 0.000 0.501 210 Q N 1.608 121.395 119.800 -0.021 0.000 2.394 210 Q HA 0.301 4.641 4.340 0.001 0.000 0.218 210 Q C 0.933 176.979 176.000 0.076 0.000 0.907 210 Q CA 1.179 56.983 55.803 0.002 0.000 0.919 210 Q CB 0.653 29.302 28.738 -0.148 0.000 1.051 210 Q HN 1.157 nan 8.270 nan 0.000 0.538 211 G N -0.019 108.853 108.800 0.120 0.000 2.333 211 G HA2 0.340 4.300 3.960 0.001 0.000 0.288 211 G HA3 0.340 4.300 3.960 0.001 0.000 0.288 211 G C -1.659 173.477 174.900 0.393 0.000 1.286 211 G CA -0.239 45.042 45.100 0.301 0.000 0.865 211 G HN 0.166 nan 8.290 nan 0.000 0.506 212 V N -2.327 117.820 119.914 0.389 0.000 2.680 212 V HA 0.905 5.025 4.120 0.001 0.000 0.309 212 V C 0.659 176.994 176.094 0.401 0.000 1.052 212 V CA -0.317 62.210 62.300 0.377 0.000 0.908 212 V CB 1.069 33.080 31.823 0.314 0.000 1.001 212 V HN 2.431 nan 8.190 nan 0.000 0.431 213 A N 2.864 125.978 122.820 0.491 0.000 2.566 213 A HA 0.459 4.779 4.320 0.001 0.000 0.245 213 A C 1.167 178.984 177.584 0.388 0.000 1.056 213 A CA 0.845 53.200 52.037 0.530 0.000 0.757 213 A CB 0.450 19.759 19.000 0.515 0.000 0.979 213 A HN 1.424 nan 8.150 nan 0.000 0.508 214 S N 1.739 117.670 115.700 0.385 0.000 2.694 214 S HA 0.570 5.041 4.470 0.001 0.000 0.225 214 S C 0.849 175.665 174.600 0.360 0.000 1.012 214 S CA 1.088 59.540 58.200 0.420 0.000 0.896 214 S CB 0.033 63.484 63.200 0.417 0.000 0.838 214 S HN 1.841 nan 8.310 nan 0.000 0.604 215 G N -1.680 107.321 108.800 0.335 0.000 2.489 215 G HA2 0.516 4.476 3.960 0.001 0.000 0.305 215 G HA3 0.516 4.476 3.960 0.001 0.000 0.305 215 G C 0.072 175.124 174.900 0.254 0.000 1.311 215 G CA 0.138 45.380 45.100 0.237 0.000 0.813 215 G HN 1.049 nan 8.290 nan 0.000 0.480 216 G N -1.549 107.377 108.800 0.211 0.000 4.329 216 G HA2 0.397 4.358 3.960 0.001 0.000 0.132 216 G HA3 0.397 4.358 3.960 0.001 0.000 0.132 216 G C 1.450 176.427 174.900 0.128 0.000 1.654 216 G CA 1.145 46.347 45.100 0.171 0.000 0.966 216 G HN 1.905 nan 8.290 nan 0.000 0.310 217 G N 1.270 110.073 108.800 0.005 0.000 2.615 217 G HA2 0.265 4.225 3.960 0.001 0.000 0.213 217 G HA3 0.265 4.225 3.960 0.001 0.000 0.213 217 G C 0.518 175.424 174.900 0.010 0.000 1.135 217 G CA 1.620 46.722 45.100 0.004 0.000 0.772 217 G HN 1.072 nan 8.290 nan 0.000 0.542 218 N N -1.892 116.816 118.700 0.014 0.000 3.204 218 N HA 0.344 5.084 4.740 0.001 0.000 0.285 218 N C -0.318 175.209 175.510 0.028 0.000 1.536 218 N CA -0.701 52.362 53.050 0.021 0.000 0.832 218 N CB 0.419 38.913 38.487 0.013 0.000 1.645 218 N HN -0.074 nan 8.380 nan 0.000 0.586 219 N N -1.727 116.994 118.700 0.035 0.000 2.282 219 N HA 0.176 4.916 4.740 0.001 0.000 0.240 219 N C -1.110 174.418 175.510 0.031 0.000 1.182 219 N CA -0.476 52.597 53.050 0.039 0.000 0.874 219 N CB -0.455 38.065 38.487 0.056 0.000 1.126 219 N HN 0.496 nan 8.380 nan 0.000 0.516 220 c N 0.960 119.571 118.600 0.020 0.000 2.459 220 c HA 0.694 5.265 4.570 0.001 0.000 0.358 220 c C 1.454 175.551 174.090 0.011 0.000 1.162 220 c CA -0.188 56.148 56.329 0.011 0.000 1.559 220 c CB -1.339 41.172 42.510 0.001 0.000 2.132 220 c HN 0.664 nan 8.230 nan 0.000 0.536 221 A N 2.399 125.237 122.820 0.030 0.000 1.977 221 A HA 0.097 4.418 4.320 0.001 0.000 0.197 221 A C 2.045 179.654 177.584 0.041 0.000 1.554 221 A CA 0.662 52.723 52.037 0.039 0.000 1.037 221 A CB -0.697 18.326 19.000 0.038 0.000 1.083 221 A HN 0.747 nan 8.150 nan 0.000 0.471 222 S N 0.153 115.873 115.700 0.033 0.000 2.442 222 S HA -0.190 4.281 4.470 0.001 0.000 0.236 222 S C 1.425 176.043 174.600 0.030 0.000 1.007 222 S CA 1.618 59.835 58.200 0.030 0.000 0.965 222 S CB -0.333 62.881 63.200 0.023 0.000 0.773 222 S HN 0.604 nan 8.310 nan 0.000 0.504 223 Q N 0.062 119.881 119.800 0.031 0.000 2.219 223 Q HA 0.291 4.631 4.340 0.001 0.000 0.209 223 Q C -0.033 175.990 176.000 0.039 0.000 0.854 223 Q CA -0.230 55.591 55.803 0.031 0.000 0.960 223 Q CB 0.540 29.293 28.738 0.026 0.000 1.116 223 Q HN 0.484 nan 8.270 nan 0.000 0.500 224 R N 0.397 120.927 120.500 0.050 0.000 2.457 224 R HA 0.386 4.727 4.340 0.001 0.000 0.284 224 R C -0.396 175.949 176.300 0.075 0.000 1.024 224 R CA -0.117 56.023 56.100 0.067 0.000 1.025 224 R CB 1.500 31.849 30.300 0.082 0.000 1.063 224 R HN -0.140 nan 8.270 nan 0.000 0.493 225 S N 1.060 116.809 115.700 0.082 0.000 2.774 225 S HA 0.309 4.779 4.470 0.001 0.000 0.297 225 S C -1.182 173.489 174.600 0.119 0.000 1.143 225 S CA -0.558 57.689 58.200 0.077 0.000 1.090 225 S CB 0.939 64.170 63.200 0.051 0.000 1.019 225 S HN 0.502 nan 8.310 nan 0.000 0.482 226 S N 5.297 121.096 115.700 0.165 0.000 2.530 226 S HA 0.583 5.053 4.470 0.001 0.000 0.322 226 S C -0.649 174.048 174.600 0.162 0.000 1.085 226 S CA -0.619 57.741 58.200 0.267 0.000 1.096 226 S CB 0.689 64.170 63.200 0.469 0.000 0.988 226 S HN 0.715 nan 8.310 nan 0.000 0.466 227 L N 4.213 125.511 121.223 0.125 0.000 2.331 227 L HA 0.757 5.098 4.340 0.001 0.000 0.275 227 L C -0.657 176.204 176.870 -0.014 0.000 1.022 227 L CA -0.979 53.829 54.840 -0.053 0.000 0.812 227 L CB 1.025 43.090 42.059 0.010 0.000 1.257 227 L HN 0.665 nan 8.230 nan 0.000 0.435 228 F N -0.799 118.947 119.950 -0.341 0.000 2.588 228 F HA 0.709 5.237 4.527 0.001 0.000 0.314 228 F C -0.450 175.272 175.800 -0.129 0.000 1.069 228 F CA -1.275 56.531 58.000 -0.323 0.000 0.931 228 F CB 1.355 39.824 39.000 -0.885 0.000 1.260 228 F HN 0.336 nan 8.300 nan 0.000 0.465 229 E N 2.074 122.419 120.200 0.242 0.000 2.200 229 E HA 0.323 4.673 4.350 0.001 0.000 0.283 229 E C -0.599 176.178 176.600 0.296 0.000 1.015 229 E CA -0.392 56.125 56.400 0.194 0.000 0.819 229 E CB 0.749 30.592 29.700 0.238 0.000 1.081 229 E HN 0.646 nan 8.360 nan 0.000 0.397 230 R N 3.593 124.207 120.500 0.190 0.000 2.585 230 R HA -0.014 4.327 4.340 0.001 0.000 0.275 230 R C 0.947 177.363 176.300 0.193 0.000 1.018 230 R CA -0.214 56.018 56.100 0.219 0.000 1.072 230 R CB 0.344 30.702 30.300 0.097 0.000 0.953 230 R HN 0.609 nan 8.270 nan 0.000 0.419 231 L N 3.625 124.957 121.223 0.181 0.000 2.109 231 L HA -0.151 4.189 4.340 0.001 0.000 0.207 231 L C 1.895 178.806 176.870 0.068 0.000 1.086 231 L CA 1.717 56.635 54.840 0.129 0.000 0.760 231 L CB -0.346 41.745 42.059 0.053 0.000 0.910 231 L HN 0.627 nan 8.230 nan 0.000 0.437 232 Q N 0.232 120.056 119.800 0.040 0.000 2.047 232 Q HA -0.220 4.120 4.340 0.001 0.000 0.211 232 Q C -0.492 175.507 176.000 -0.001 0.000 1.005 232 Q CA 2.834 58.642 55.803 0.009 0.000 0.866 232 Q CB -1.458 27.283 28.738 0.005 0.000 0.938 232 Q HN 0.481 nan 8.270 nan 0.000 0.414 233 P HA -0.134 nan 4.420 nan 0.000 0.220 233 P C 0.578 177.849 177.300 -0.049 0.000 1.148 233 P CA 1.187 64.272 63.100 -0.025 0.000 0.803 233 P CB -0.172 31.520 31.700 -0.013 0.000 0.782 234 I N 1.296 121.872 120.570 0.010 0.000 3.518 234 I HA -0.113 4.058 4.170 0.001 0.000 0.305 234 I C 1.919 178.039 176.117 0.004 0.000 1.204 234 I CA 0.547 61.867 61.300 0.033 0.000 1.211 234 I CB -1.287 36.827 38.000 0.190 0.000 1.018 234 I HN 0.018 nan 8.210 nan 0.000 0.500 235 S N 0.759 116.416 115.700 -0.071 0.000 2.836 235 S HA -0.503 3.967 4.470 0.001 0.000 0.365 235 S C 1.830 176.356 174.600 -0.124 0.000 1.509 235 S CA 2.469 60.621 58.200 -0.081 0.000 1.072 235 S CB -0.886 62.277 63.200 -0.061 0.000 1.037 235 S HN 0.745 nan 8.310 nan 0.000 0.461 236 Q N 0.014 119.690 119.800 -0.208 0.000 2.096 236 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 236 Q C 1.338 177.119 176.000 -0.365 0.000 0.982 236 Q CA 1.996 57.587 55.803 -0.353 0.000 0.850 236 Q CB -0.165 28.214 28.738 -0.599 0.000 0.901 236 Q HN 0.901 nan 8.270 nan 0.000 0.422 237 Y N -1.194 119.071 120.300 -0.059 0.000 2.458 237 Y HA 0.354 4.905 4.550 0.002 0.000 0.256 237 Y C 1.090 176.861 175.900 -0.215 0.000 1.159 237 Y CA 0.092 58.111 58.100 -0.136 0.000 1.261 237 Y CB 0.724 39.017 38.460 -0.280 0.000 1.119 237 Y HN 0.239 nan 8.280 nan 0.000 0.524 238 G N 1.111 109.876 108.800 -0.058 0.000 2.246 238 G HA2 -0.274 3.686 3.960 0.001 0.000 0.273 238 G HA3 -0.274 3.686 3.960 0.001 0.000 0.273 238 G C -0.201 174.612 174.900 -0.144 0.000 1.055 238 G CA 0.072 45.122 45.100 -0.084 0.000 0.851 238 G HN 0.292 nan 8.290 nan 0.000 0.500 239 L N -0.148 120.978 121.223 -0.161 0.000 2.375 239 L HA 0.727 5.068 4.340 0.001 0.000 0.268 239 L C 0.563 177.363 176.870 -0.117 0.000 1.058 239 L CA -0.788 53.930 54.840 -0.203 0.000 0.803 239 L CB 1.898 43.820 42.059 -0.229 0.000 1.212 239 L HN 0.146 nan 8.230 nan 0.000 0.451 240 S N 1.517 117.157 115.700 -0.101 0.000 2.500 240 S HA 0.490 4.960 4.470 0.001 0.000 0.301 240 S C -0.649 173.925 174.600 -0.044 0.000 1.092 240 S CA -0.552 57.610 58.200 -0.063 0.000 1.030 240 S CB 1.883 65.052 63.200 -0.052 0.000 1.031 240 S HN 0.308 nan 8.310 nan 0.000 0.483 241 L N 3.655 124.853 121.223 -0.041 0.000 2.439 241 L HA 0.376 4.717 4.340 0.001 0.000 0.269 241 L C -0.531 176.335 176.870 -0.007 0.000 1.179 241 L CA 0.176 55.001 54.840 -0.025 0.000 0.828 241 L CB 0.646 42.658 42.059 -0.077 0.000 1.106 241 L HN 0.444 nan 8.230 nan 0.000 0.467 242 V N 4.110 124.038 119.914 0.024 0.000 2.488 242 V HA 0.431 4.552 4.120 0.001 0.000 0.277 242 V C 0.483 176.586 176.094 0.016 0.000 1.046 242 V CA 0.030 62.342 62.300 0.022 0.000 0.986 242 V CB 0.817 32.666 31.823 0.043 0.000 0.989 242 V HN 1.004 nan 8.190 nan 0.000 0.475 243 T N 2.104 116.659 114.554 0.002 0.000 2.926 243 T HA 0.920 5.270 4.350 0.001 0.000 0.289 243 T C -0.094 174.606 174.700 -0.001 0.000 1.054 243 T CA -0.249 61.851 62.100 0.000 0.000 1.015 243 T CB 2.222 71.082 68.868 -0.013 0.000 1.167 243 T HN 0.925 nan 8.240 nan 0.000 0.526 244 G N 0.000 108.800 108.800 0.000 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 244 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925